IngredientID 246

(22r)-22-hydroxy-24-o-acetylhydrosheng-manol-3-o-beta-d-xylopyranoside

C37H60O12

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Herb: 2Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 246
Core Entity Id: 2451
Source Entity Count: 1
Preferred Name: (22r)-22-hydroxy-24-o-acetylhydrosheng-manol-3-o-beta-d-xylopyranoside
Name En
Pubchem Id: 24893122
Smiles Canonical: CC1C(C(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC(=O)C)O
Molecular Formula: C37H60O12
Molecular Weight: 696.8750
Inchikey: SJRGWHWWABFCPI-VWIXYSAGSA-N
Inchi: InChI=1S/C37H60O12/c1-17-23(40)26(28(32(5,6)44)47-18(2)38)49-37(45)27(17)33(7)13-14-36-16-35(36)12-11-22(48-29-25(42)24(41)19(39)15-46-29)31(3,4)20(35)9-10-21(36)34(33,8)30(37)43/h17,19-30,39-45H,9-16H2,1-8H3/t17?,19-,20?,21?,22?,23?,24+,25-,26?,27?,28+,29+,30-,33?,34-,35?,36?,37-/m1/s1
Isomeric Smiles: CC1C(C(O[C@@]2(C1C3(CCC45CC46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@@H](C(C)(C)O)OC(=O)C)O
Cas Id
Ob Score
Mol Logp: 1.6174
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.1620
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(22R)-22-Hydroxy-24-O-acetylhydroshengmanol 3-O--beta-D-xylopy-ranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(22r)-22-hydroxy-24-o-acetylhydrosheng-manol-3-o-beta-d-xylopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(22r)-22-hydroxy-24-o-acetylhydrosheng-manol-3-o-beta-d-xylopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(22r)-22-hydroxy-24-o-acetylhydrosheng-manol-3-o-beta-d-xylopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(22r)-22-hydroxy-24-o-acetylhydroshengmanol3-o-β-d-xylopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(22R)-22-Hydroxy-24-O-acetylhydroshengmanol 3-O--beta-D-xylopy-ranoside(22r)-22-hydroxy-24-o-acetylhydroshengmanol3-o-β-d-xylopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003757

Tcmid

311389763

Pub Chem

24893122

Tcmbank

TCMBANKIN048095

Etcm Ingredient

(22R)-22-Hydroxy-24-O-acetylhydroshengmanol 3-O--beta-D-xylopy-ranoside

Itcmdb Generated

ITX-INGREDIENT-27898BC8C5A9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C37H60O12/c1-17-23(40)26(28(32(5,6)44)47-18(2)38)49-37(45)27(17)33(7)13-14-36-16-35(36)12-11-22(48-29-25(42)24(41)19(39)15-46-29)31(3,4)20(35)9-10-21(36)34(33,8)30(37)43/h17,19-30,39-45H,9-16H2,1-8H3/t17?,19-,20?,21?,22?,23?,24+,25-,26?,27?,28+,29+,30-,33?,34-,35?,36?,37-/m1/s1

Mol Wt

696.8750000000002

Smiles

CC1C(C(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC(=O)C)O

Mol Log P

1.617400000000001

In Ch Ikey

SJRGWHWWABFCPI-VWIXYSAGSA-N

Mol2 Path

/TCM_database/2003_3d_all/3960.mol2

Reference

873

Num Hdonors

Drug Likeness

0.162

Num Hacceptors

Isomeric Smiles

CC1C(C(O[C@@]2(C1C3(CCC45CC46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@@H](C(C)(C)O)OC(=O)C)O

Canonical Smiles

CC1C(C(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC(=O)C)O

Molecular Weight

696.410

Molecular Formula

C37H60O12

Molecular Formula

C37H60O12

Molecular Formula

C37H60O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.706

Quantitative Estimate Of Drug Likeness（Qed）

0.162